4,4-dimethylpent-2-ynoate

C7H9O2- — CID 53421919

IUPAC4,4-dimethylpent-2-ynoate
SMILESCC(C)(C)C#CC(=O)[O-]
InChIInChI=1S/C7H10O2/c1-7(2,3)5-4-6(8)9/h1-3H3,(H,8,9)/p-1
InChIKeyNAQCQFVKNLZQHE-UHFFFAOYSA-M
MW125.15 g/mol
LogP-0.21
Rot. Bonds

About 4,4-dimethylpent-2-ynoate

4,4-dimethylpent-2-ynoate (PubChem CID 53421919) has the molecular formula C7H9O2- and a molecular weight of 125.15 g/mol. Its IUPAC name is 4,4-dimethylpent-2-ynoate.

Molecular Properties

Compound Name4,4-dimethylpent-2-ynoate
PubChem CID53421919
Molecular FormulaC7H9O2-
Molecular Weight125.15 g/mol
Exact Mass125.06
IUPAC Name4,4-dimethylpent-2-ynoate
SMILESCC(C)(C)C#CC(=O)[O-]
InChIInChI=1S/C7H10O2/c1-7(2,3)5-4-6(8)9/h1-3H3,(H,8,9)/p-1
InChIKeyNAQCQFVKNLZQHE-UHFFFAOYSA-M
XLogP-0.21
TPSA40.13 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500125.15
LogP ≤ 5-0.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze 4,4-dimethylpent-2-ynoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

CID 71628326
CID 71628326
tert-butyl 4,4-dimethylpent-2-ynoate
CID 12840210
N,N,4,4-tetramethylpent-2-ynamide
CID 13284840
dilithium;but-2-ynedioate
CID 11457691
3-fluoroprop-2-ynoate
CID 102373519
barium(2+);bis(2,2-dimethylpropanoate)
CID 15120173
potassium 2,2-dimethylpropanoate
CID 23662159
iodanium 2,2-dimethylpropanoate
CID 172810367
2,2-dimethylpropanoate;palladium
CID 146681285
dialuminum;tris(2,2-dimethylpropanedioate)
CID 160958498
copper 2,2-dimethylpropanedioate
CID 88802618
tris(2,2-dimethylpropanoate);methyltin(3+)
CID 160806145

Frequently Asked Questions

What is the IUPAC name of 4,4-dimethylpent-2-ynoate?
The IUPAC name of 4,4-dimethylpent-2-ynoate (CID 53421919) is 4,4-dimethylpent-2-ynoate.
What is the SMILES notation for 4,4-dimethylpent-2-ynoate?
The canonical SMILES for 4,4-dimethylpent-2-ynoate is CC(C)(C)C#CC(=O)[O-].
What is the InChIKey of 4,4-dimethylpent-2-ynoate?
The InChIKey is NAQCQFVKNLZQHE-UHFFFAOYSA-M. The full InChI is InChI=1S/C7H10O2/c1-7(2,3)5-4-6(8)9/h1-3H3,(H,8,9)/p-1.
What are the key properties of 4,4-dimethylpent-2-ynoate?
4,4-dimethylpent-2-ynoate has a molecular weight of 125.15 g/mol, XLogP of -0.21, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4-dimethylpent-2-ynoate is sourced from PubChem (CID 53421919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).